31,37-diphenyl-16,52-dioxa-27,31,37,41-tetraza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,21,23,25,28,32,34,36(61),39,42,44,46,48(60),49,51(59),53,55,57,62-heptacosaene

C66H37B3N4O2 — CID 169037998

About 31,37-diphenyl-16,52-dioxa-27,31,37,41-tetraza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,21,23,25,28,32,34,36(61),39,42,44,46,48(60),49,51(59),53,55,57,62-heptacosaene

31,37-diphenyl-16,52-dioxa-27,31,37,41-tetraza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,21,23,25,28,32,34,36(61),39,42,44,46,48(60),49,51(59),53,55,57,62-heptacosaene (PubChem CID 169037998) has the molecular formula C66H37B3N4O2 and a molecular weight of 950.48 g/mol. Its IUPAC name is 31,37-diphenyl-16,52-dioxa-27,31,37,41-tetraza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,21,23,25,28,32,34,36(61),39,42,44,46,48(60),49,51(59),53,55,57,62-heptacosaene.

Molecular Properties

• Compound Name: 31,37-diphenyl-16,52-dioxa-27,31,37,41-tetraza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,21,23,25,28,32,34,36(61),39,42,44,46,48(60),49,51(59),53,55,57,62-heptacosaene
• PubChem CID: 169037998
• Molecular Formula: C66H37B3N4O2
• Molecular Weight: 950.48 g/mol
• Exact Mass: 950.32
• IUPAC Name: 31,37-diphenyl-16,52-dioxa-27,31,37,41-tetraza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,21,23,25,28,32,34,36(61),39,42,44,46,48(60),49,51(59),53,55,57,62-heptacosaene
• SMILES: c1ccc(N2c3cc4c(cc3B3c5cc6c(cc5N(c5ccccc5)c5cccc2c53)-n2c3ccccc3c3ccc5c(c32)B6c2ccccc2O5)B2c3ccccc3Oc3ccc5c6ccccc6n-4c5c32)cc1
• InChI: InChI=1S/C66H37B3N4O2/c1-3-16-38(17-4-1)70-52-26-15-27-53-62(52)69(46-34-48-56(36-54(46)70)72-50-24-11-7-20-40(50)42-30-32-60-63(65(42)72)67(48)44-22-9-13-28-58(44)74-60)47-35-49-57(37-55(47)71(53)39-18-5-2-6-19-39)73-51-25-12-8-21-41(51)43-31-33-61-64(66(43)73)68(49)45-23-10-14-29-59(45)75-61/h1-37H
• InChIKey: SHUIJYYNYWHBIG-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 34.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.48
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 31,37-diphenyl-16,52-dioxa-27,31,37,41-tetraza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,21,23,25,28,32,34,36(61),39,42,44,46,48(60),49,51(59),53,55,57,62-heptacosaene?

The IUPAC name of 31,37-diphenyl-16,52-dioxa-27,31,37,41-tetraza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,21,23,25,28,32,34,36(61),39,42,44,46,48(60),49,51(59),53,55,57,62-heptacosaene (CID 169037998) is 31,37-diphenyl-16,52-dioxa-27,31,37,41-tetraza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,21,23,25,28,32,34,36(61),39,42,44,46,48(60),49,51(59),53,55,57,62-heptacosaene.

What is the SMILES notation for 31,37-diphenyl-16,52-dioxa-27,31,37,41-tetraza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,21,23,25,28,32,34,36(61),39,42,44,46,48(60),49,51(59),53,55,57,62-heptacosaene?

The canonical SMILES for 31,37-diphenyl-16,52-dioxa-27,31,37,41-tetraza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,21,23,25,28,32,34,36(61),39,42,44,46,48(60),49,51(59),53,55,57,62-heptacosaene is c1ccc(N2c3cc4c(cc3B3c5cc6c(cc5N(c5ccccc5)c5cccc2c53)-n2c3ccccc3c3ccc5c(c32)B6c2ccccc2O5)B2c3ccccc3Oc3ccc5c6ccccc6n-4c5c32)cc1.

What is the InChIKey of 31,37-diphenyl-16,52-dioxa-27,31,37,41-tetraza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,21,23,25,28,32,34,36(61),39,42,44,46,48(60),49,51(59),53,55,57,62-heptacosaene?

The InChIKey is SHUIJYYNYWHBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H37B3N4O2/c1-3-16-38(17-4-1)70-52-26-15-27-53-62(52)69(46-34-48-56(36-54(46)70)72-50-24-11-7-20-40(50)42-30-32-60-63(65(42)72)67(48)44-22-9-13-28-58(44)74-60)47-35-49-57(37-55(47)71(53)39-18-5-2-6-19-39)73-51-25-12-8-21-41(51)43-31-33-61-64(66(43)73)68(49)45-23-10-14-29-59(45)75-61/h1-37H.

What are the key properties of 31,37-diphenyl-16,52-dioxa-27,31,37,41-tetraza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,21,23,25,28,32,34,36(61),39,42,44,46,48(60),49,51(59),53,55,57,62-heptacosaene?

31,37-diphenyl-16,52-dioxa-27,31,37,41-tetraza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,21,23,25,28,32,34,36(61),39,42,44,46,48(60),49,51(59),53,55,57,62-heptacosaene has a molecular weight of 950.48 g/mol, XLogP of 9.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 31,37-diphenyl-16,52-dioxa-27,31,37,41-tetraza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,21,23,25,28,32,34,36(61),39,42,44,46,48(60),49,51(59),53,55,57,62-heptacosaene is sourced from PubChem (CID 169037998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).